Structure Database (LMSD)
Common Name
isoLGE2
Systematic Name
10,11-seco-9,11-dioxo-15-hydroxy-5Z,13E-prostadienoic acid
Synonyms
- iso-Levuglandin E2
LM ID
LMFA03100004
Formula
Exact Mass
Calculate m/z
352.224975
Sum Composition
Status
Active
3D model of isoLGE2
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
WJWAORNTZNRHBP-FCBYNYORSA-N
InChi (Click to copy)
InChI=1S/C20H32O5/c1-3-4-7-10-18(23)14-13-17(15-21)19(16(2)22)11-8-5-6-9-12-20(24)25/h5,8,13-15,17-19,23H,3-4,6-7,9-12H2,1-2H3,(H,24,25)/b8-5-,14-13+
SMILES (Click to copy)
C(O)(=O)CCC/C=C\CC(C(=O)C)C(C=O)/C=C/C(O)CCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
25
Rings
0
Aromatic Rings
0
Rotatable Bonds
15
Van der Waals Molecular Volume
385.31
Topological Polar Surface Area
91.67
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
5
logP
3.99
Molar Refractivity
98.77
Admin
Created at
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Updated at
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